ChemSpider 2D Image | (3R)-N-(2-Ethoxy-2-oxoethyl)-2,5-dioxo-1-(4-propoxyphenyl)-3-pyrrolidinaminium | C17H23N2O5

(3R)-N-(2-Ethoxy-2-oxoethyl)-2,5-dioxo-1-(4-propoxyphenyl)-3-pyrrolidinaminium

  • Molecular FormulaC17H23N2O5
  • Average mass335.374 Da
  • Monoisotopic mass335.160156 Da
  • ChemSpider ID1418739

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R)-N-(2-Ethoxy-2-oxoethyl)-2,5-dioxo-1-(4-propoxyphenyl)-3-pyrrolidinaminium [ACD/IUPAC Name]
(3R)-N-(2-Ethoxy-2-oxoethyl)-2,5-dioxo-1-(4-propoxyphenyl)-3-pyrrolidinaminium [German] [ACD/IUPAC Name]
(3R)-N-(2-Éthoxy-2-oxoéthyl)-2,5-dioxo-1-(4-propoxyphényl)-3-pyrrolidinaminium [French] [ACD/IUPAC Name]
3-Pyrrolidinaminium, N-(2-ethoxy-2-oxoethyl)-2,5-dioxo-1-(4-propoxyphenyl)-, (3R)- [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02181452 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 555.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.4±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.10
ACD/KOC (pH 5.5): 78.21
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.10
ACD/KOC (pH 7.4): 78.28
Polar Surface Area: 90 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-011  (Modified Grain method)
    Subcooled liquid VP: 7E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2485
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2507.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.278E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -9.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0483
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5532
   Biowin6 (MITI Non-Linear Model):   0.2144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8458
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.33E-007 Pa (7E-009 mm Hg)
  Log Koa (Koawin est  ): 10.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  0.00578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5707 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.4
      Log Koc:  2.171 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.774E+008  hours   (1.156E+007 days)
    Half-Life from Model Lake : 3.026E+009  hours   (1.261E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00919         2.06         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 969 hr

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